CID 6479302

Nle-fmdp

Structural Information

Molecular Formula
C14H23N3O6
SMILES
CCCC[C@@H](C(=O)NC(CNC(=O)/C=C/C(=O)OC)C(=O)O)N
InChI
InChI=1S/C14H23N3O6/c1-3-4-5-9(15)13(20)17-10(14(21)22)8-16-11(18)6-7-12(19)23-2/h6-7,9-10H,3-5,8,15H2,1-2H3,(H,16,18)(H,17,20)(H,21,22)/b7-6+/t9-,10?/m0/s1
InChIKey
VKNXXYAESCEOIS-QDPKXZQNSA-N
Compound name
2-[[(2S)-2-aminohexanoyl]amino]-3-[[(E)-4-methoxy-4-oxobut-2-enoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

329.1587 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.16598 178.7
[M+Na]+ 352.14792 179.3
[M-H]- 328.15142 175.8
[M+NH4]+ 347.19252 193.2
[M+K]+ 368.12186 179.7
[M+H-H2O]+ 312.15596 171.1
[M+HCOO]- 374.15690 187.2
[M+CH3COO]- 388.17255 214.6
[M+Na-2H]- 350.13337 173.7
[M]+ 329.15815 178.3
[M]- 329.15925 178.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.